UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile

Masashi Hojo, Tadaharu Ueda, Michitaka Ike, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    15 Citations (Scopus)

    Abstract

    The interaction between protons (H+) or alkaline earth metal ions (Mg2+, Ba2+) and the benzoate ion has been examined in acetonitrile by means of UV-visible, 1H and 13C NMR spectroscopy. The assignments of 13C NMR spectra for the benzoate ion (L-), benzoic acid (HL), and the protonated benzoic acid (H2L+) in acetonitrile were properly performed by means of theoretical calculations, including the influence of the acetonitrile solvent by using the self-consistent isodensity polarized continuum model and the polarized continuum model. It is demonstrated that "strong" interactions of alkaline earth metal ions (M2+ = Mg2+, Ba2+) with the benzoate ion (L-) lead to the formation of mono-charged species, ML+, as well as non-charged species, ML2, in acetonitrile solution: the strong ability in coordination for alkaline earth metal ions is verified.

    Original languageEnglish
    Pages (from-to)152-157
    Number of pages6
    JournalJournal of Molecular Liquids
    Volume145
    Issue number3
    DOIs
    Publication statusPublished - 2009 May 15

    Fingerprint

    Alkaline Earth Metals
    Alkaline earth metals
    alkaline earth metals
    Benzoates
    Acetonitrile
    acetonitrile
    Metal ions
    Protons
    metal ions
    Nuclear magnetic resonance
    Ions
    nuclear magnetic resonance
    Benzoic Acid
    protons
    Benzoic acid
    benzoic acid
    ions
    interactions
    continuums
    Nuclear magnetic resonance spectroscopy

    Keywords

    • Density functional theory
    • Hofmeister series
    • Magnesium benzoate
    • Protonated benzoic acid

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Condensed Matter Physics
    • Atomic and Molecular Physics, and Optics
    • Electronic, Optical and Magnetic Materials
    • Materials Chemistry

    Cite this

    UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile. / Hojo, Masashi; Ueda, Tadaharu; Ike, Michitaka; Kobayashi, Masato; Nakai, Hiromi.

    In: Journal of Molecular Liquids, Vol. 145, No. 3, 15.05.2009, p. 152-157.

    Research output: Contribution to journalArticle

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    AU - Ueda, Tadaharu

    AU - Ike, Michitaka

    AU - Kobayashi, Masato

    AU - Nakai, Hiromi

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